2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H42N8O2 — CID 166819198

About 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166819198) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166819198
• Molecular Formula: C32H42N8O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.34
• IUPAC Name: 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCN(C)C4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H42N8O2/c1-4-30(41)40-18-17-39(20-24(40)10-13-33)31-27-12-16-38(29-9-5-7-23-19-36(2)15-11-26(23)29)21-28(27)34-32(35-31)42-22-25-8-6-14-37(25)3/h4-5,7,9,24-25H,1,6,8,10-12,14-22H2,2-3H3/t24-,25-/m0/s1
• InChIKey: NZUGVVKTHOAFBD-DQEYMECFSA-N
• XLogP: 2.62
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166819198) is 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c2CCN(C)C4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is NZUGVVKTHOAFBD-DQEYMECFSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-4-30(41)40-18-17-39(20-24(40)10-13-33)31-27-12-16-38(29-9-5-7-23-19-36(2)15-11-26(23)29)21-28(27)34-32(35-31)42-22-25-8-6-14-37(25)3/h4-5,7,9,24-25H,1,6,8,10-12,14-22H2,2-3H3/t24-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 570.74 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).